4-[(2,6-dimethylthiomorpholin-4-yl)methyl]-3-(trifluoromethyl)aniline

C14H19F3N2S — CID 81117762

IUPAC4-[(2,6-dimethylthiomorpholin-4-yl)methyl]-3-(trifluoromethyl)aniline
SMILESCC1CN(Cc2ccc(N)cc2C(F)(F)F)CC(C)S1
InChIInChI=1S/C14H19F3N2S/c1-9-6-19(7-10(2)20-9)8-11-3-4-12(18)5-13(11)14(15,16)17/h3-5,9-10H,6-8,18H2,1-2H3
InChIKeySEHXWXFKNDUUFO-UHFFFAOYSA-N
MW304.38 g/mol
LogP3.61
Rot. Bonds2

About 4-[(2,6-dimethylthiomorpholin-4-yl)methyl]-3-(trifluoromethyl)aniline

4-[(2,6-dimethylthiomorpholin-4-yl)methyl]-3-(trifluoromethyl)aniline (PubChem CID 81117762) has the molecular formula C14H19F3N2S and a molecular weight of 304.38 g/mol. Its IUPAC name is 4-[(2,6-dimethylthiomorpholin-4-yl)methyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[(2,6-dimethylthiomorpholin-4-yl)methyl]-3-(trifluoromethyl)aniline
PubChem CID81117762
Molecular FormulaC14H19F3N2S
Molecular Weight304.38 g/mol
Exact Mass304.12
IUPAC Name4-[(2,6-dimethylthiomorpholin-4-yl)methyl]-3-(trifluoromethyl)aniline
SMILESCC1CN(Cc2ccc(N)cc2C(F)(F)F)CC(C)S1
InChIInChI=1S/C14H19F3N2S/c1-9-6-19(7-10(2)20-9)8-11-3-4-12(18)5-13(11)14(15,16)17/h3-5,9-10H,6-8,18H2,1-2H3
InChIKeySEHXWXFKNDUUFO-UHFFFAOYSA-N
XLogP3.61
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

AP-24592
CID 46838908
4-((4-Ethylpiperazin-1-yl)methyl)-3-(trifluoromethyl)aniline
CID 59134564
2-Methyl-1,2,3,4-tetrahydroisoquinolin-7-amine
CID 12999506
2-(Thiomorpholin-4-ylmethyl)aniline
CID 28786619
3-(Thiomorpholin-4-ylmethyl)aniline
CID 28786626
4-(2-(Thiomorpholin-4-yl)ethyl)aniline
CID 28787588
2-Methyl-4-(thiomorpholin-4-yl)aniline
CID 43436182
3-Methyl-4-(1-methylpiperidin-4-yl)aniline
CID 49760680
4-((Dimethylamino)methyl)-3-(trifluoromethyl)aniline
CID 57431457
4-[(Dimethylamino)methyl]-3-methylaniline
CID 67304575
3-Fluoro-2-(2,2,2-trifluoro-1-thiomorpholin-4-ylethyl)aniline
CID 168299255
2-Methyl-4-(thiomorpholin-4-ylmethyl)aniline
CID 28787590

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dimethylthiomorpholin-4-yl)methyl]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-[(2,6-dimethylthiomorpholin-4-yl)methyl]-3-(trifluoromethyl)aniline (CID 81117762) is 4-[(2,6-dimethylthiomorpholin-4-yl)methyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[(2,6-dimethylthiomorpholin-4-yl)methyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-[(2,6-dimethylthiomorpholin-4-yl)methyl]-3-(trifluoromethyl)aniline is CC1CN(Cc2ccc(N)cc2C(F)(F)F)CC(C)S1.
What is the InChIKey of 4-[(2,6-dimethylthiomorpholin-4-yl)methyl]-3-(trifluoromethyl)aniline?
The InChIKey is SEHXWXFKNDUUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2S/c1-9-6-19(7-10(2)20-9)8-11-3-4-12(18)5-13(11)14(15,16)17/h3-5,9-10H,6-8,18H2,1-2H3.
What are the key properties of 4-[(2,6-dimethylthiomorpholin-4-yl)methyl]-3-(trifluoromethyl)aniline?
4-[(2,6-dimethylthiomorpholin-4-yl)methyl]-3-(trifluoromethyl)aniline has a molecular weight of 304.38 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dimethylthiomorpholin-4-yl)methyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 81117762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).